data_bmse000963 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000963 _Entry.Title limonene_oxide _Entry.Version_type update _Entry.Submission_date 2012-05-17 _Entry.Accession_date 2012-05-17 _Entry.Last_release_date 2012-12-07 _Entry.Original_release_date 2012-05-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000963 _Entry.BMRB_internal_directory_name limonene_oxide loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000963 2 Mark Anderson E. bmse000963 3 John Markley L. bmse000963 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000963 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000963 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000963 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 23 bmse000963 '1H chemical shifts' 69 bmse000963 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-05-17 2012-05-17 original BMRB 'Original spectra from MMC' bmse000963 2 2012-09-13 2012-05-17 update BMRB 'Added PubChem SID 144080964 to database loop' bmse000963 3 2012-10-17 2012-05-17 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000963 4 2012-12-07 2012-05-17 update BMRB 'removed existing spectral peaks' bmse000963 5 2012-12-07 2012-05-17 update BMRB 'Updating assignments with fixed assignment file' bmse000963 6 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000963 7 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000963 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000963 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000963 1 2 T. Barrett T. ? bmse000963 1 3 D. Benson D. A. bmse000963 1 4 S. Bryant S. H. bmse000963 1 5 K. Canese K. ? bmse000963 1 6 V. Chetvenin V. ? bmse000963 1 7 D. Church D. M. bmse000963 1 8 M. DiCuccio M. ? bmse000963 1 9 R. Edgar R. ? bmse000963 1 10 S. Federhen S. ? bmse000963 1 11 L. Geer L. Y. bmse000963 1 12 W. Helmberg W. ? bmse000963 1 13 Y. Kapustin Y. ? bmse000963 1 14 D. Kenton D. L. bmse000963 1 15 O. Khovayko O. ? bmse000963 1 16 D. Lipman D. J. bmse000963 1 17 T. Madden T. L. bmse000963 1 18 D. Maglott D. R. bmse000963 1 19 J. Ostell J. ? bmse000963 1 20 K. Pruitt K. D. bmse000963 1 21 G. Schuler G. D. bmse000963 1 22 L. Schriml L. M. bmse000963 1 23 E. Sequeira E. ? bmse000963 1 24 S. Sherry S. T. bmse000963 1 25 K. Sirotkin K. ? bmse000963 1 26 A. Souvorov A. ? bmse000963 1 27 G. Starchenko G. ? bmse000963 1 28 T. Suzek T. O. bmse000963 1 29 R. Tatusov R. ? bmse000963 1 30 T. Tatusova T. A. bmse000963 1 31 L. Bagner L. ? bmse000963 1 32 E. Yaschenko E. ? bmse000963 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000963 _Assembly.ID 1 _Assembly.Name (+)-Limonene _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 '(+)-Limonene oxide' 1 $temporary yes native no no bmse000963 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_temporary _Entity.Sf_category entity _Entity.Sf_framecode temporary _Entity.Entry_ID bmse000963 _Entity.ID 1 _Entity.Name '(+)-Limonene oxide' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000963 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000963 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $temporary 'not applicable' bmse000963 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000963 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $temporary 'chemical synthesis' bmse000963 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000963 _Chem_comp.ID 1 _Chem_comp.Name '(+)-Limonene oxide' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000963 _Chem_comp.InChI_code InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 O' _Chem_comp.Formula_weight 152.23344 _Chem_comp.Formula_mono_iso_wt_nat 152.1201151357 _Chem_comp.Formula_mono_iso_wt_13C 162.1536635137 _Chem_comp.Formula_mono_iso_wt_15N 152.1201151357 _Chem_comp.Formula_mono_iso_wt_13C_15N 162.1536635137 _Chem_comp.Image_file_name bmse000963.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000963.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID '(+)-Limonene oxide' synonym bmse000963 1 'Limonene oxide' synonym bmse000963 1 Limonene-1,2-epoxide synonym bmse000963 1 (4R)-Limonene-1,2-epoxide synonym bmse000963 1 '(+)-Limonene oxide, mixture of cis and trans' synonym bmse000963 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1 ; INCHI na na bmse000963 1 InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 INCHI ALATIS 3.003 bmse000963 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID (3R)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane PUBCHEM_IUPAC_NAME bmse000963 1 (3R)-3-isopropenyl-6-methyl-7-oxabicyclo[4.1.0]heptane PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000963 1 (3R)-3-isopropenyl-6-methyl-7-oxabicyclo[4.1.0]heptane PUBCHEM_IUPAC_OPENEYE_NAME bmse000963 1 (3R)-6-methyl-3-(1-methylethenyl)-7-oxabicyclo[4.1.0]heptane PUBCHEM_IUPAC_CAS_NAME bmse000963 1 (3R)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000963 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(=C)C1CCC2(C(C1)O2)C bmse000963 1 isomeric CC(=C)[C@@H]1CCC2(C(C1)O2)C bmse000963 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O11 O 6.3306 0.2500 1 bmse000963 1 C10 C 5.4641 0.7500 2 bmse000963 1 C9 C 5.4641 -0.2500 3 bmse000963 1 C5 C 4.5981 1.2500 4 bmse000963 1 C6 C 4.5981 -0.7500 5 bmse000963 1 C8 C 3.7320 -0.2500 6 bmse000963 1 C4 C 3.7320 0.7500 7 bmse000963 1 C3 C 5.4641 1.7500 8 bmse000963 1 C7 C 2.8660 -0.7500 9 bmse000963 1 C2 C 2.0000 -0.2500 10 bmse000963 1 C1 C 2.8660 -1.7500 11 bmse000963 1 H27 H 5.8890 -0.9862 12 bmse000963 1 H22 H 4.9966 1.7250 13 bmse000963 1 H23 H 4.1996 1.7250 14 bmse000963 1 H24 H 4.1996 -1.2250 15 bmse000963 1 H25 H 4.9966 -1.2250 16 bmse000963 1 H26 H 3.7320 -0.8700 17 bmse000963 1 H20 H 3.5200 1.3326 18 bmse000963 1 H21 H 3.1215 0.6423 19 bmse000963 1 H18 H 6.0841 1.7500 20 bmse000963 1 H19 H 5.4641 2.3700 21 bmse000963 1 H17 H 4.8441 1.7500 22 bmse000963 1 H14 H 2.3100 0.2869 23 bmse000963 1 H16 H 1.4631 0.0600 24 bmse000963 1 H15 H 1.6900 -0.7869 25 bmse000963 1 H12 H 2.3291 -2.0600 26 bmse000963 1 H13 H 3.4030 -2.0600 27 bmse000963 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O11 O1 BMRB bmse000963 1 C10 C2 BMRB bmse000963 1 C9 C3 BMRB bmse000963 1 C5 C4 BMRB bmse000963 1 C6 C5 BMRB bmse000963 1 C8 C6 BMRB bmse000963 1 C4 C7 BMRB bmse000963 1 C3 C8 BMRB bmse000963 1 C7 C9 BMRB bmse000963 1 C2 C10 BMRB bmse000963 1 C1 C11 BMRB bmse000963 1 H27 H12 BMRB bmse000963 1 H22 H13 BMRB bmse000963 1 H23 H14 BMRB bmse000963 1 H24 H15 BMRB bmse000963 1 H25 H16 BMRB bmse000963 1 H26 H17 BMRB bmse000963 1 H20 H18 BMRB bmse000963 1 H21 H19 BMRB bmse000963 1 H18 H20 BMRB bmse000963 1 H19 H21 BMRB bmse000963 1 H17 H22 BMRB bmse000963 1 H14 H23 BMRB bmse000963 1 H16 H24 BMRB bmse000963 1 H15 H25 BMRB bmse000963 1 H12 H26 BMRB bmse000963 1 H13 H27 BMRB bmse000963 1 O11 O11 ALATIS bmse000963 1 C10 C10 ALATIS bmse000963 1 C9 C9 ALATIS bmse000963 1 C5 C5 ALATIS bmse000963 1 C6 C6 ALATIS bmse000963 1 C8 C8 ALATIS bmse000963 1 C4 C4 ALATIS bmse000963 1 C3 C3 ALATIS bmse000963 1 C7 C7 ALATIS bmse000963 1 C2 C2 ALATIS bmse000963 1 C1 C1 ALATIS bmse000963 1 H27 H27 ALATIS bmse000963 1 H22 H22 ALATIS bmse000963 1 H23 H23 ALATIS bmse000963 1 H24 H24 ALATIS bmse000963 1 H25 H25 ALATIS bmse000963 1 H26 H26 ALATIS bmse000963 1 H20 H20 ALATIS bmse000963 1 H21 H21 ALATIS bmse000963 1 H18 H18 ALATIS bmse000963 1 H19 H19 ALATIS bmse000963 1 H17 H17 ALATIS bmse000963 1 H14 H14 ALATIS bmse000963 1 H16 H16 ALATIS bmse000963 1 H15 H15 ALATIS bmse000963 1 H12 H12 ALATIS bmse000963 1 H13 H13 ALATIS bmse000963 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O11 C10 bmse000963 1 2 covalent SING O11 C9 bmse000963 1 3 covalent SING C10 C9 bmse000963 1 4 covalent SING C10 C5 bmse000963 1 5 covalent SING C10 C3 bmse000963 1 6 covalent SING C9 C6 bmse000963 1 7 covalent SING C9 H27 bmse000963 1 8 covalent SING C5 C4 bmse000963 1 9 covalent SING C5 H22 bmse000963 1 10 covalent SING C5 H23 bmse000963 1 11 covalent SING C6 C8 bmse000963 1 12 covalent SING C6 H24 bmse000963 1 13 covalent SING C6 H25 bmse000963 1 14 covalent SING C8 C4 bmse000963 1 15 covalent SING C8 C7 bmse000963 1 16 covalent SING C8 H26 bmse000963 1 17 covalent SING C4 H20 bmse000963 1 18 covalent SING C4 H21 bmse000963 1 19 covalent SING C3 H18 bmse000963 1 20 covalent SING C3 H19 bmse000963 1 21 covalent SING C3 H17 bmse000963 1 22 covalent SING C7 C2 bmse000963 1 23 covalent DOUB C7 C1 bmse000963 1 24 covalent SING C2 H14 bmse000963 1 25 covalent SING C2 H16 bmse000963 1 26 covalent SING C2 H15 bmse000963 1 27 covalent SING C1 H12 bmse000963 1 28 covalent SING C1 H13 bmse000963 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 144080964 sid '(+)-Limonene oxide' 'matching entry' bmse000963 1 yes PubChem 441245 cid '(+)-Limonene oxide' 'matching entry' bmse000963 1 yes CAS 203719-54-4 ? '(+)-Limonene oxide' 'matching entry' bmse000963 1 yes MMCD cq_04288 ? '(+)-Limonene oxide' 'matching entry' bmse000963 1 no PubChem 14717785 sid '(+)-Limonene oxide' 'matching entry' bmse000963 1 no PubChem 74382162 sid '(+)-Limonene oxide' 'matching entry' bmse000963 1 no PubChem 24853059 sid '(+)-Limonene oxide' 'matching entry' bmse000963 1 no PubChem 9480 sid '(+)-Limonene oxide' 'matching entry' bmse000963 1 no 'CAS Registry' 1195-92-2 'registry number' '(+)-Limonene oxide' 'matching entry' bmse000963 1 no Sigma-Aldrich 218324_ALDRICH ? '(+)-Limonene oxide' 'matching entry' bmse000963 1 no ChEBI CHEBI:35672 ? '(+)-Limonene oxide' 'matching entry' bmse000963 1 no LipidMAPS LMPR0102090015 ? '(+)-Limonene oxide' 'matching entry' bmse000963 1 no KEGG C07271 'compound ID' '(+)-Limonene oxide' 'matching entry' bmse000963 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000963 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000963 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '(+)-Limonene oxide' 'natural abundance' 1 $temporary Solute 100 mM sigma/aldrich '(+)-Limonene oxide' bmse000963 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000963 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000963 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000963 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000963 1 temperature 298 K bmse000963 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000963 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000963 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000963 1 Processing bmse000963 1 'Data analysis' bmse000963 1 'Peak picking' bmse000963 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000963 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000963 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000963 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000963 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000963 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000963 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000963 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000963 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000963 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000963 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000963 1 10 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000963 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000963 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000963 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000963 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000963 1 1 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000963 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000963 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000963 1 2 02.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000963 1 2 03.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000963 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000963 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000963 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000963 1 3 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000963 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000963 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000963 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000963 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000963 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000963 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000963 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000963 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000963 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000963 1 6 02.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000963 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000963 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000963 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000963 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000963 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000963 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000963 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000963 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000963 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000963 1 9 02.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000963 1 10 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000963 1 10 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000963 1 10 01.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000963 1 10 02.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000963 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000963 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000963 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000963 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000963 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000963 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000963 1 3 '1D 13C' 1 $sample_1 bmse000963 1 4 '1D DEPT90' 1 $sample_1 bmse000963 1 5 '1D DEPT135' 1 $sample_1 bmse000963 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000963 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000963 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000963 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000963 1 10 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000963 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000963 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C10 C 13 57.553 1 C2 bmse000963 1 2 1 1 1 C10 C 13 57.385 1 C2 bmse000963 1 3 1 1 1 C9 C 13 60.558 1 C3 bmse000963 1 4 1 1 1 C9 C 13 59.293 1 C3 bmse000963 1 5 1 1 1 C5 C 13 30.720 4 C4 bmse000963 1 6 1 1 1 C5 C 13 30.691 4 C4 bmse000963 1 7 1 1 1 C5 C 13 29.840 4 C4 bmse000963 1 8 1 1 1 C5 C 13 28.595 4 C4 bmse000963 1 9 1 1 1 C6 C 13 25.893 1 C5 bmse000963 1 10 1 1 1 C6 C 13 24.305 1 C5 bmse000963 1 11 1 1 1 C8 C 13 40.72 1 C6 bmse000963 1 12 1 1 1 C8 C 13 36.175 1 C6 bmse000963 1 13 1 1 1 C4 C 13 30.720 4 C7 bmse000963 1 14 1 1 1 C4 C 13 30.691 4 C7 bmse000963 1 15 1 1 1 C4 C 13 29.840 4 C7 bmse000963 1 16 1 1 1 C4 C 13 28.595 4 C7 bmse000963 1 17 1 1 1 C3 C 13 23.115 1 C8 bmse000963 1 18 1 1 1 C7 C 13 149.249 1 C9 bmse000963 1 19 1 1 1 C7 C 13 149.039 1 C9 bmse000963 1 20 1 1 1 C2 C 13 21.109 1 C10 bmse000963 1 21 1 1 1 C2 C 13 20.235 1 C10 bmse000963 1 22 1 1 1 C1 C 13 109.086 1 C11 bmse000963 1 23 1 1 1 C1 C 13 109.031 1 C11 bmse000963 1 24 1 1 1 H27 H 1 3.060 1 H12 bmse000963 1 25 1 1 1 H27 H 1 3.000 1 H12 bmse000963 1 26 1 1 1 H22 H 1 1.865 4 H13 bmse000963 1 27 1 1 1 H22 H 1 2.092 4 H13 bmse000963 1 28 1 1 1 H22 H 1 2.054 4 H13 bmse000963 1 29 1 1 1 H22 H 1 2.026 4 H13 bmse000963 1 30 1 1 1 H22 H 1 1.733 4 H13 bmse000963 1 31 1 1 1 H22 H 1 1.708 4 H13 bmse000963 1 32 1 1 1 H22 H 1 1.684 4 H13 bmse000963 1 33 1 1 1 H22 H 1 1.658 4 H13 bmse000963 1 34 1 1 1 H22 H 1 2.158 4 H13 bmse000963 1 35 1 1 1 H22 H 1 2.128 4 H13 bmse000963 1 36 1 1 1 H23 H 1 1.865 4 H14 bmse000963 1 37 1 1 1 H23 H 1 2.092 4 H14 bmse000963 1 38 1 1 1 H23 H 1 2.054 4 H14 bmse000963 1 39 1 1 1 H23 H 1 2.026 4 H14 bmse000963 1 40 1 1 1 H23 H 1 1.733 4 H14 bmse000963 1 41 1 1 1 H23 H 1 1.708 4 H14 bmse000963 1 42 1 1 1 H23 H 1 1.684 4 H14 bmse000963 1 43 1 1 1 H23 H 1 1.658 4 H14 bmse000963 1 44 1 1 1 H23 H 1 2.158 4 H14 bmse000963 1 45 1 1 1 H23 H 1 2.128 4 H14 bmse000963 1 46 1 1 1 H24 H 1 1.536 4 H15 bmse000963 1 47 1 1 1 H24 H 1 1.378 4 H15 bmse000963 1 48 1 1 1 H24 H 1 1.216 4 H15 bmse000963 1 49 1 1 1 H25 H 1 1.536 4 H16 bmse000963 1 50 1 1 1 H25 H 1 1.378 4 H16 bmse000963 1 51 1 1 1 H25 H 1 1.216 4 H16 bmse000963 1 52 1 1 1 H26 H 1 1.865 4 H17 bmse000963 1 53 1 1 1 H26 H 1 2.092 4 H17 bmse000963 1 54 1 1 1 H26 H 1 2.054 4 H17 bmse000963 1 55 1 1 1 H26 H 1 2.026 4 H17 bmse000963 1 56 1 1 1 H26 H 1 1.733 4 H17 bmse000963 1 57 1 1 1 H26 H 1 1.708 4 H17 bmse000963 1 58 1 1 1 H26 H 1 1.684 4 H17 bmse000963 1 59 1 1 1 H26 H 1 1.658 4 H17 bmse000963 1 60 1 1 1 H26 H 1 2.158 4 H17 bmse000963 1 61 1 1 1 H26 H 1 2.128 4 H17 bmse000963 1 62 1 1 1 H20 H 1 1.865 4 H18 bmse000963 1 63 1 1 1 H20 H 1 2.092 4 H18 bmse000963 1 64 1 1 1 H20 H 1 2.054 4 H18 bmse000963 1 65 1 1 1 H20 H 1 2.026 4 H18 bmse000963 1 66 1 1 1 H20 H 1 1.733 4 H18 bmse000963 1 67 1 1 1 H20 H 1 1.708 4 H18 bmse000963 1 68 1 1 1 H20 H 1 1.684 4 H18 bmse000963 1 69 1 1 1 H20 H 1 1.658 4 H18 bmse000963 1 70 1 1 1 H20 H 1 2.158 4 H18 bmse000963 1 71 1 1 1 H20 H 1 2.128 4 H18 bmse000963 1 72 1 1 1 H21 H 1 1.865 4 H19 bmse000963 1 73 1 1 1 H21 H 1 2.092 4 H19 bmse000963 1 74 1 1 1 H21 H 1 2.054 4 H19 bmse000963 1 75 1 1 1 H21 H 1 2.026 4 H19 bmse000963 1 76 1 1 1 H21 H 1 1.733 4 H19 bmse000963 1 77 1 1 1 H21 H 1 1.708 4 H19 bmse000963 1 78 1 1 1 H21 H 1 1.684 4 H19 bmse000963 1 79 1 1 1 H21 H 1 1.658 4 H19 bmse000963 1 80 1 1 1 H21 H 1 2.158 4 H19 bmse000963 1 81 1 1 1 H21 H 1 2.128 4 H19 bmse000963 1 82 1 1 1 H18 H 1 1.317 1 H20 bmse000963 1 83 1 1 1 H19 H 1 1.317 1 H21 bmse000963 1 84 1 1 1 H17 H 1 1.317 1 H22 bmse000963 1 85 1 1 1 H14 H 1 1.697 1 H23 bmse000963 1 86 1 1 1 H14 H 1 1.674 1 H23 bmse000963 1 87 1 1 1 H16 H 1 1.697 1 H24 bmse000963 1 88 1 1 1 H16 H 1 1.674 1 H24 bmse000963 1 89 1 1 1 H15 H 1 1.697 1 H25 bmse000963 1 90 1 1 1 H15 H 1 1.674 1 H25 bmse000963 1 91 1 1 1 H12 H 1 4.669 1 H26 bmse000963 1 92 1 1 1 H13 H 1 4.669 1 H27 bmse000963 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000963 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 8012.82051282051 bmse000963 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000963 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000963 1 2 bmse000963 1 3 bmse000963 1 4 bmse000963 1 5 bmse000963 1 6 bmse000963 1 7 bmse000963 1 8 bmse000963 1 9 bmse000963 1 10 bmse000963 1 11 bmse000963 1 12 bmse000963 1 13 bmse000963 1 14 bmse000963 1 15 bmse000963 1 16 bmse000963 1 17 bmse000963 1 18 bmse000963 1 19 bmse000963 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000963 1 2 1 0.5 integration bmse000963 1 3 1 0.5 integration bmse000963 1 4 0.5 ? integration bmse000963 1 5 0.8 ? integration bmse000963 1 6 0.8 ? integration bmse000963 1 7 1.2 ? integration bmse000963 1 8 1.8 ? integration bmse000963 1 9 3.7 ? integration bmse000963 1 10 0.8 ? integration bmse000963 1 11 1.5 ? integration bmse000963 1 12 3.3 ? integration bmse000963 1 13 1.3 ? integration bmse000963 1 14 3.8 ? integration bmse000963 1 15 1 0.5 integration bmse000963 1 16 1 0.5 integration bmse000963 1 17 3 0.5 integration bmse000963 1 18 8 0.5 integration bmse000963 1 19 1.5 ? integration bmse000963 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.669 m bmse000963 1 2 1 3.060 m bmse000963 1 3 1 3.000 d bmse000963 1 4 1 2.158 m bmse000963 1 5 1 2.128 m bmse000963 1 6 1 2.092 m bmse000963 1 7 1 2.054 m bmse000963 1 8 1 2.026 m bmse000963 1 9 1 1.865 m bmse000963 1 10 1 1.733 m bmse000963 1 11 1 1.708 m bmse000963 1 12 1 1.697 s bmse000963 1 13 1 1.684 m bmse000963 1 14 1 1.674 s bmse000963 1 15 1 1.658 m bmse000963 1 16 1 1.536 m bmse000963 1 17 1 1.378 m bmse000963 1 18 1 1.317 d bmse000963 1 19 1 1.216 m bmse000963 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.669 1 1 1 1 H12 bmse000963 1 1 1 4.669 1 1 1 1 H13 bmse000963 1 2 1 3.060 1 1 1 1 H27 bmse000963 1 3 1 3.000 1 1 1 1 H27 bmse000963 1 4 1 2.158 1 1 1 1 H22 bmse000963 1 4 1 2.158 1 1 1 1 H23 bmse000963 1 4 1 2.158 1 1 1 1 H20 bmse000963 1 4 1 2.158 1 1 1 1 H21 bmse000963 1 5 1 2.128 1 1 1 1 H22 bmse000963 1 5 1 2.128 1 1 1 1 H23 bmse000963 1 5 1 2.128 1 1 1 1 H20 bmse000963 1 5 1 2.128 1 1 1 1 H21 bmse000963 1 6 1 2.092 1 1 1 1 H22 bmse000963 1 6 1 2.092 1 1 1 1 H23 bmse000963 1 6 1 2.092 1 1 1 1 H26 bmse000963 1 6 1 2.092 1 1 1 1 H20 bmse000963 1 6 1 2.092 1 1 1 1 H21 bmse000963 1 7 1 2.054 1 1 1 1 H22 bmse000963 1 7 1 2.054 1 1 1 1 H23 bmse000963 1 7 1 2.054 1 1 1 1 H26 bmse000963 1 7 1 2.054 1 1 1 1 H20 bmse000963 1 7 1 2.054 1 1 1 1 H21 bmse000963 1 8 1 2.026 1 1 1 1 H22 bmse000963 1 8 1 2.026 1 1 1 1 H23 bmse000963 1 8 1 2.026 1 1 1 1 H26 bmse000963 1 8 1 2.026 1 1 1 1 H20 bmse000963 1 8 1 2.026 1 1 1 1 H21 bmse000963 1 9 1 1.865 1 1 1 1 H26 bmse000963 1 10 1 1.733 1 1 1 1 H22 bmse000963 1 10 1 1.733 1 1 1 1 H23 bmse000963 1 10 1 1.733 1 1 1 1 H26 bmse000963 1 10 1 1.733 1 1 1 1 H20 bmse000963 1 10 1 1.733 1 1 1 1 H21 bmse000963 1 11 1 1.708 1 1 1 1 H22 bmse000963 1 11 1 1.708 1 1 1 1 H23 bmse000963 1 11 1 1.708 1 1 1 1 H26 bmse000963 1 11 1 1.708 1 1 1 1 H20 bmse000963 1 11 1 1.708 1 1 1 1 H21 bmse000963 1 12 1 1.697 1 1 1 1 H14 bmse000963 1 12 1 1.697 1 1 1 1 H16 bmse000963 1 12 1 1.697 1 1 1 1 H15 bmse000963 1 13 1 1.684 1 1 1 1 H22 bmse000963 1 13 1 1.684 1 1 1 1 H23 bmse000963 1 13 1 1.684 1 1 1 1 H26 bmse000963 1 13 1 1.684 1 1 1 1 H20 bmse000963 1 13 1 1.684 1 1 1 1 H21 bmse000963 1 14 1 1.674 1 1 1 1 H14 bmse000963 1 14 1 1.674 1 1 1 1 H16 bmse000963 1 14 1 1.674 1 1 1 1 H15 bmse000963 1 15 1 1.658 1 1 1 1 H22 bmse000963 1 15 1 1.658 1 1 1 1 H23 bmse000963 1 15 1 1.658 1 1 1 1 H26 bmse000963 1 15 1 1.658 1 1 1 1 H20 bmse000963 1 15 1 1.658 1 1 1 1 H21 bmse000963 1 16 1 1.536 1 1 1 1 H24 bmse000963 1 16 1 1.536 1 1 1 1 H25 bmse000963 1 17 1 1.378 1 1 1 1 H24 bmse000963 1 17 1 1.378 1 1 1 1 H25 bmse000963 1 18 1 1.317 1 1 1 1 H18 bmse000963 1 18 1 1.317 1 1 1 1 H19 bmse000963 1 18 1 1.317 1 1 1 1 H17 bmse000963 1 19 1 1.216 1 1 1 1 H24 bmse000963 1 19 1 1.216 1 1 1 1 H25 bmse000963 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000963 1 2 bmse000963 1 3 bmse000963 1 4 bmse000963 1 5 bmse000963 1 6 bmse000963 1 7 bmse000963 1 8 bmse000963 1 9 bmse000963 1 10 bmse000963 1 11 bmse000963 1 12 bmse000963 1 13 bmse000963 1 14 bmse000963 1 15 bmse000963 1 16 bmse000963 1 17 bmse000963 1 18 bmse000963 1 19 bmse000963 1 20 bmse000963 1 21 bmse000963 1 22 bmse000963 1 23 bmse000963 1 24 bmse000963 1 25 bmse000963 1 26 bmse000963 1 27 bmse000963 1 28 bmse000963 1 29 bmse000963 1 30 bmse000963 1 31 bmse000963 1 32 bmse000963 1 33 bmse000963 1 34 bmse000963 1 35 bmse000963 1 36 bmse000963 1 37 bmse000963 1 38 bmse000963 1 39 bmse000963 1 40 bmse000963 1 41 bmse000963 1 42 bmse000963 1 43 bmse000963 1 44 bmse000963 1 45 bmse000963 1 46 bmse000963 1 47 bmse000963 1 48 bmse000963 1 49 bmse000963 1 50 bmse000963 1 51 bmse000963 1 52 bmse000963 1 53 bmse000963 1 54 bmse000963 1 55 bmse000963 1 56 bmse000963 1 57 bmse000963 1 58 bmse000963 1 59 bmse000963 1 60 bmse000963 1 61 bmse000963 1 62 bmse000963 1 63 bmse000963 1 64 bmse000963 1 65 bmse000963 1 66 bmse000963 1 67 bmse000963 1 68 bmse000963 1 69 bmse000963 1 70 bmse000963 1 71 bmse000963 1 72 bmse000963 1 73 bmse000963 1 74 bmse000963 1 75 bmse000963 1 76 bmse000963 1 77 bmse000963 1 78 bmse000963 1 79 bmse000963 1 80 bmse000963 1 81 bmse000963 1 82 bmse000963 1 83 bmse000963 1 84 bmse000963 1 85 bmse000963 1 86 bmse000963 1 87 bmse000963 1 88 bmse000963 1 89 bmse000963 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.98 Height bmse000963 1 2 1.15 Height bmse000963 1 3 1.14 Height bmse000963 1 4 1.17 Height bmse000963 1 5 0.64 Height bmse000963 1 6 1.31 Height bmse000963 1 7 1.32 Height bmse000963 1 8 0.20 Height bmse000963 1 9 0.35 Height bmse000963 1 10 0.33 Height bmse000963 1 11 0.44 Height bmse000963 1 12 0.27 Height bmse000963 1 13 0.23 Height bmse000963 1 14 0.83 Height bmse000963 1 15 0.34 Height bmse000963 1 16 0.18 Height bmse000963 1 17 0.26 Height bmse000963 1 18 0.68 Height bmse000963 1 19 0.81 Height bmse000963 1 20 0.42 Height bmse000963 1 21 0.85 Height bmse000963 1 22 0.92 Height bmse000963 1 23 1.27 Height bmse000963 1 24 0.45 Height bmse000963 1 25 0.34 Height bmse000963 1 26 0.38 Height bmse000963 1 27 0.37 Height bmse000963 1 28 0.44 Height bmse000963 1 29 0.92 Height bmse000963 1 30 1.22 Height bmse000963 1 31 1.34 Height bmse000963 1 32 1.01 Height bmse000963 1 33 0.87 Height bmse000963 1 34 0.97 Height bmse000963 1 35 0.78 Height bmse000963 1 36 0.75 Height bmse000963 1 37 1.64 Height bmse000963 1 38 1.48 Height bmse000963 1 39 5.77 Height bmse000963 1 40 1.20 Height bmse000963 1 41 1.75 Height bmse000963 1 42 7.78 Height bmse000963 1 43 0.99 Height bmse000963 1 44 0.46 Height bmse000963 1 45 0.36 Height bmse000963 1 46 0.41 Height bmse000963 1 47 0.27 Height bmse000963 1 48 0.16 Height bmse000963 1 49 0.19 Height bmse000963 1 50 0.20 Height bmse000963 1 51 0.30 Height bmse000963 1 52 0.32 Height bmse000963 1 53 0.28 Height bmse000963 1 54 0.35 Height bmse000963 1 55 0.32 Height bmse000963 1 56 0.21 Height bmse000963 1 57 0.26 Height bmse000963 1 58 0.25 Height bmse000963 1 59 0.27 Height bmse000963 1 60 0.33 Height bmse000963 1 61 0.37 Height bmse000963 1 62 0.38 Height bmse000963 1 63 0.30 Height bmse000963 1 64 0.22 Height bmse000963 1 65 0.16 Height bmse000963 1 66 0.64 Height bmse000963 1 67 0.91 Height bmse000963 1 68 0.51 Height bmse000963 1 69 0.51 Height bmse000963 1 70 1.49 Height bmse000963 1 71 1.45 Height bmse000963 1 72 0.47 Height bmse000963 1 73 0.85 Height bmse000963 1 74 0.44 Height bmse000963 1 75 0.58 Height bmse000963 1 76 15.00 Height bmse000963 1 77 11.48 Height bmse000963 1 78 0.29 Height bmse000963 1 79 0.33 Height bmse000963 1 80 0.41 Height bmse000963 1 81 0.27 Height bmse000963 1 82 0.40 Height bmse000963 1 83 0.35 Height bmse000963 1 84 0.38 Height bmse000963 1 85 0.29 Height bmse000963 1 86 0.43 Height bmse000963 1 87 0.38 Height bmse000963 1 88 0.27 Height bmse000963 1 89 0.18 Height bmse000963 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.6706 bmse000963 1 2 1 4.6685 bmse000963 1 3 1 4.6678 bmse000963 1 4 1 3.0603 bmse000963 1 5 1 3.0561 bmse000963 1 6 1 3.0058 bmse000963 1 7 1 2.9951 bmse000963 1 8 1 2.1667 bmse000963 1 9 1 2.1635 bmse000963 1 10 1 2.1584 bmse000963 1 11 1 2.1544 bmse000963 1 12 1 2.1512 bmse000963 1 13 1 2.1347 bmse000963 1 14 1 2.1268 bmse000963 1 15 1 2.1024 bmse000963 1 16 1 2.0852 bmse000963 1 17 1 2.0822 bmse000963 1 18 1 2.0599 bmse000963 1 19 1 2.0538 bmse000963 1 20 1 2.0373 bmse000963 1 21 1 2.0313 bmse000963 1 22 1 2.0247 bmse000963 1 23 1 2.0180 bmse000963 1 24 1 2.0074 bmse000963 1 25 1 1.8992 bmse000963 1 26 1 1.8874 bmse000963 1 27 1 1.8802 bmse000963 1 28 1 1.8738 bmse000963 1 29 1 1.8694 bmse000963 1 30 1 1.8558 bmse000963 1 31 1 1.8481 bmse000963 1 32 1 1.8417 bmse000963 1 33 1 1.8379 bmse000963 1 34 1 1.8335 bmse000963 1 35 1 1.7308 bmse000963 1 36 1 1.7156 bmse000963 1 37 1 1.7113 bmse000963 1 38 1 1.7055 bmse000963 1 39 1 1.6970 bmse000963 1 40 1 1.6845 bmse000963 1 41 1 1.6803 bmse000963 1 42 1 1.6739 bmse000963 1 43 1 1.6666 bmse000963 1 44 1 1.6604 bmse000963 1 45 1 1.6582 bmse000963 1 46 1 1.6557 bmse000963 1 47 1 1.6454 bmse000963 1 48 1 1.5644 bmse000963 1 49 1 1.5610 bmse000963 1 50 1 1.5593 bmse000963 1 51 1 1.5562 bmse000963 1 52 1 1.5530 bmse000963 1 53 1 1.5509 bmse000963 1 54 1 1.5479 bmse000963 1 55 1 1.5447 bmse000963 1 56 1 1.5416 bmse000963 1 57 1 1.5382 bmse000963 1 58 1 1.5363 bmse000963 1 59 1 1.5334 bmse000963 1 60 1 1.5300 bmse000963 1 61 1 1.5260 bmse000963 1 62 1 1.5218 bmse000963 1 63 1 1.5182 bmse000963 1 64 1 1.5139 bmse000963 1 65 1 1.5101 bmse000963 1 66 1 1.4005 bmse000963 1 67 1 1.3928 bmse000963 1 68 1 1.3885 bmse000963 1 69 1 1.3850 bmse000963 1 70 1 1.3801 bmse000963 1 71 1 1.3736 bmse000963 1 72 1 1.3666 bmse000963 1 73 1 1.3621 bmse000963 1 74 1 1.3587 bmse000963 1 75 1 1.3547 bmse000963 1 76 1 1.3253 bmse000963 1 77 1 1.3096 bmse000963 1 78 1 1.2509 bmse000963 1 79 1 1.2365 bmse000963 1 80 1 1.2298 bmse000963 1 81 1 1.2245 bmse000963 1 82 1 1.2154 bmse000963 1 83 1 1.2104 bmse000963 1 84 1 1.2033 bmse000963 1 85 1 1.1946 bmse000963 1 86 1 1.1920 bmse000963 1 87 1 1.1897 bmse000963 1 88 1 1.1821 bmse000963 1 89 1 1.1684 bmse000963 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000963 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000963 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000963 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000963 2 2 bmse000963 2 3 bmse000963 2 4 bmse000963 2 5 bmse000963 2 6 bmse000963 2 7 bmse000963 2 8 bmse000963 2 9 bmse000963 2 10 bmse000963 2 11 bmse000963 2 12 bmse000963 2 13 bmse000963 2 14 bmse000963 2 15 bmse000963 2 16 bmse000963 2 17 bmse000963 2 18 bmse000963 2 19 bmse000963 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 149.249 bmse000963 2 2 1 149.039 bmse000963 2 3 1 109.086 bmse000963 2 4 1 109.031 bmse000963 2 5 1 60.558 bmse000963 2 6 1 59.293 bmse000963 2 7 1 57.553 bmse000963 2 8 1 57.385 bmse000963 2 9 1 40.72 bmse000963 2 10 1 36.175 bmse000963 2 11 1 30.72 bmse000963 2 12 1 30.691 bmse000963 2 13 1 29.84 bmse000963 2 14 1 28.595 bmse000963 2 15 1 25.893 bmse000963 2 16 1 24.305 bmse000963 2 17 1 23.115 bmse000963 2 18 1 21.109 bmse000963 2 19 1 20.235 bmse000963 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 149.249 1 1 1 1 C7 bmse000963 2 2 1 149.039 1 1 1 1 C7 bmse000963 2 3 1 109.086 1 1 1 1 C1 bmse000963 2 4 1 109.031 1 1 1 1 C1 bmse000963 2 5 1 60.558 1 1 1 1 C9 bmse000963 2 6 1 59.293 1 1 1 1 C9 bmse000963 2 7 1 57.553 1 1 1 1 C10 bmse000963 2 8 1 57.385 1 1 1 1 C10 bmse000963 2 9 1 40.72 1 1 1 1 C8 bmse000963 2 10 1 36.175 1 1 1 1 C8 bmse000963 2 11 1 30.72 1 1 1 1 C5 bmse000963 2 11 1 30.72 1 1 1 1 C4 bmse000963 2 12 1 30.691 1 1 1 1 C5 bmse000963 2 12 1 30.691 1 1 1 1 C4 bmse000963 2 13 1 29.84 1 1 1 1 C5 bmse000963 2 13 1 29.84 1 1 1 1 C4 bmse000963 2 14 1 28.595 1 1 1 1 C5 bmse000963 2 14 1 28.595 1 1 1 1 C4 bmse000963 2 15 1 25.893 1 1 1 1 C6 bmse000963 2 16 1 24.305 1 1 1 1 C6 bmse000963 2 17 1 23.115 1 1 1 1 C3 bmse000963 2 18 1 21.109 1 1 1 1 C2 bmse000963 2 19 1 20.235 1 1 1 1 C2 bmse000963 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000963 2 2 bmse000963 2 3 bmse000963 2 4 bmse000963 2 5 bmse000963 2 6 bmse000963 2 7 bmse000963 2 8 bmse000963 2 9 bmse000963 2 10 bmse000963 2 11 bmse000963 2 12 bmse000963 2 13 bmse000963 2 14 bmse000963 2 15 bmse000963 2 16 bmse000963 2 17 bmse000963 2 18 bmse000963 2 19 bmse000963 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.23 Height bmse000963 2 2 0.92 Height bmse000963 2 3 2.72 Height bmse000963 2 4 2.03 Height bmse000963 2 5 2.12 Height bmse000963 2 6 2.76 Height bmse000963 2 7 1.32 Height bmse000963 2 8 1.05 Height bmse000963 2 9 2.63 Height bmse000963 2 10 2.15 Height bmse000963 2 11 3.23 Height bmse000963 2 12 2.53 Height bmse000963 2 13 3.00 Height bmse000963 2 14 2.39 Height bmse000963 2 15 2.33 Height bmse000963 2 16 4.71 Height bmse000963 2 17 2.67 Height bmse000963 2 18 2.15 Height bmse000963 2 19 2.78 Height bmse000963 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 149.2486 bmse000963 2 2 1 149.0385 bmse000963 2 3 1 109.0863 bmse000963 2 4 1 109.0314 bmse000963 2 5 1 60.5581 bmse000963 2 6 1 59.2931 bmse000963 2 7 1 57.5532 bmse000963 2 8 1 57.3848 bmse000963 2 9 1 40.7196 bmse000963 2 10 1 36.1752 bmse000963 2 11 1 30.7201 bmse000963 2 12 1 30.6909 bmse000963 2 13 1 29.8402 bmse000963 2 14 1 28.5952 bmse000963 2 15 1 25.8934 bmse000963 2 16 1 24.3049 bmse000963 2 17 1 23.1145 bmse000963 2 18 1 21.1090 bmse000963 2 19 1 20.2346 bmse000963 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000963 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000963 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000963 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000963 3 2 bmse000963 3 3 bmse000963 3 4 bmse000963 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 60.576 bmse000963 3 2 1 59.311 bmse000963 3 3 1 40.738 bmse000963 3 4 1 36.193 bmse000963 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 60.576 1 1 1 1 C9 bmse000963 3 2 1 59.311 1 1 1 1 C9 bmse000963 3 3 1 40.738 1 1 1 1 C8 bmse000963 3 4 1 36.193 1 1 1 1 C8 bmse000963 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000963 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000963 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000963 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000963 4 2 bmse000963 4 3 bmse000963 4 4 bmse000963 4 5 bmse000963 4 6 bmse000963 4 7 bmse000963 4 8 bmse000963 4 9 bmse000963 4 10 bmse000963 4 11 bmse000963 4 12 bmse000963 4 13 bmse000963 4 14 bmse000963 4 15 bmse000963 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 109.089 negative bmse000963 4 2 1 109.033 negative bmse000963 4 3 1 60.558 positive bmse000963 4 4 1 59.293 positive bmse000963 4 5 1 40.721 positive bmse000963 4 6 1 36.176 positive bmse000963 4 7 1 30.72 negative bmse000963 4 8 1 30.691 negative bmse000963 4 9 1 29.844 negative bmse000963 4 10 1 28.595 negative bmse000963 4 11 1 25.893 negative bmse000963 4 12 1 24.311 negative bmse000963 4 13 1 23.117 positive bmse000963 4 14 1 21.109 positive bmse000963 4 15 1 20.235 positive bmse000963 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 109.089 1 1 1 1 C1 bmse000963 4 2 1 109.033 1 1 1 1 C1 bmse000963 4 3 1 60.558 1 1 1 1 C9 bmse000963 4 4 1 59.293 1 1 1 1 C9 bmse000963 4 5 1 40.721 1 1 1 1 C8 bmse000963 4 6 1 36.176 1 1 1 1 C8 bmse000963 4 7 1 30.72 1 1 1 1 C5 bmse000963 4 7 1 30.72 1 1 1 1 C4 bmse000963 4 8 1 30.691 1 1 1 1 C5 bmse000963 4 8 1 30.691 1 1 1 1 C4 bmse000963 4 9 1 29.844 1 1 1 1 C5 bmse000963 4 9 1 29.844 1 1 1 1 C4 bmse000963 4 10 1 28.595 1 1 1 1 C5 bmse000963 4 10 1 28.595 1 1 1 1 C4 bmse000963 4 11 1 25.893 1 1 1 1 C6 bmse000963 4 12 1 24.311 1 1 1 1 C6 bmse000963 4 13 1 23.117 1 1 1 1 C3 bmse000963 4 14 1 21.109 1 1 1 1 C2 bmse000963 4 15 1 20.235 1 1 1 1 C2 bmse000963 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000963 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6666.66666666667 bmse000963 5 2 C 13 'Full C' 20819.9001010167 bmse000963 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000963 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000963 5 2 bmse000963 5 3 bmse000963 5 4 bmse000963 5 5 bmse000963 5 6 bmse000963 5 7 bmse000963 5 8 bmse000963 5 9 bmse000963 5 10 bmse000963 5 11 bmse000963 5 12 bmse000963 5 13 bmse000963 5 14 bmse000963 5 15 bmse000963 5 16 bmse000963 5 17 bmse000963 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.694 1JCH bmse000963 5 1 2 109.108 1JCH bmse000963 5 2 1 4.636 1JCH bmse000963 5 2 2 109.108 1JCH bmse000963 5 3 1 3.026 1JCH bmse000963 5 3 2 60.717 1JCH bmse000963 5 4 1 2.967 1JCH bmse000963 5 4 2 59.353 1JCH bmse000963 5 5 1 1.842 1JCH bmse000963 5 5 2 40.733 1JCH bmse000963 5 6 1 2.068 1JCH bmse000963 5 6 2 36.262 1JCH bmse000963 5 7 1 2.108 1JCH bmse000963 5 7 2 30.687 1JCH bmse000963 5 8 1 2.005 1JCH bmse000963 5 8 2 30.687 1JCH bmse000963 5 9 1 1.655 1JCH bmse000963 5 9 2 30.687 1JCH bmse000963 5 10 1 1.811 1JCH bmse000963 5 10 2 28.792 1JCH bmse000963 5 11 1 1.499 1JCH bmse000963 5 11 2 25.935 1JCH bmse000963 5 12 1 1.177 1JCH bmse000963 5 12 2 25.918 1JCH bmse000963 5 13 1 1.343 1JCH bmse000963 5 13 2 24.459 1JCH bmse000963 5 14 1 1.276 1JCH bmse000963 5 14 2 24.443 1JCH bmse000963 5 15 1 1.293 1JCH bmse000963 5 15 2 23.236 1JCH bmse000963 5 16 1 1.662 1JCH bmse000963 5 16 2 21.167 1JCH bmse000963 5 17 1 1.642 1JCH bmse000963 5 17 2 20.395 1JCH bmse000963 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.694 1 1 1 1 H12 bmse000963 5 1 1 4.694 1 1 1 1 H13 bmse000963 5 1 2 109.108 1 1 1 1 C1 bmse000963 5 2 1 4.636 1 1 1 1 H12 bmse000963 5 2 1 4.636 1 1 1 1 H13 bmse000963 5 2 2 109.108 1 1 1 1 C1 bmse000963 5 3 1 3.026 1 1 1 1 H27 bmse000963 5 3 2 60.717 1 1 1 1 C9 bmse000963 5 4 1 2.967 1 1 1 1 H27 bmse000963 5 4 2 59.353 1 1 1 1 C9 bmse000963 5 5 1 1.842 1 1 1 1 H26 bmse000963 5 5 2 40.733 1 1 1 1 C8 bmse000963 5 6 1 2.068 1 1 1 1 H26 bmse000963 5 6 2 36.262 1 1 1 1 C8 bmse000963 5 7 1 2.108 1 1 1 1 H22 bmse000963 5 7 1 2.108 1 1 1 1 H23 bmse000963 5 7 1 2.108 1 1 1 1 H20 bmse000963 5 7 1 2.108 1 1 1 1 H21 bmse000963 5 7 2 30.687 1 1 1 1 C5 bmse000963 5 7 2 30.687 1 1 1 1 C4 bmse000963 5 8 1 2.005 1 1 1 1 H22 bmse000963 5 8 1 2.005 1 1 1 1 H23 bmse000963 5 8 1 2.005 1 1 1 1 H20 bmse000963 5 8 1 2.005 1 1 1 1 H21 bmse000963 5 8 2 30.687 1 1 1 1 C5 bmse000963 5 8 2 30.687 1 1 1 1 C4 bmse000963 5 9 1 1.655 1 1 1 1 H22 bmse000963 5 9 1 1.655 1 1 1 1 H23 bmse000963 5 9 1 1.655 1 1 1 1 H20 bmse000963 5 9 1 1.655 1 1 1 1 H21 bmse000963 5 9 2 30.687 1 1 1 1 C5 bmse000963 5 9 2 30.687 1 1 1 1 C4 bmse000963 5 10 1 1.811 1 1 1 1 H22 bmse000963 5 10 1 1.811 1 1 1 1 H23 bmse000963 5 10 1 1.811 1 1 1 1 H20 bmse000963 5 10 1 1.811 1 1 1 1 H21 bmse000963 5 10 2 28.792 1 1 1 1 C5 bmse000963 5 10 2 28.792 1 1 1 1 C4 bmse000963 5 11 1 1.499 1 1 1 1 H24 bmse000963 5 11 1 1.499 1 1 1 1 H25 bmse000963 5 11 2 25.935 1 1 1 1 C6 bmse000963 5 12 1 1.177 1 1 1 1 H24 bmse000963 5 12 1 1.177 1 1 1 1 H25 bmse000963 5 12 2 25.918 1 1 1 1 C6 bmse000963 5 13 1 1.343 1 1 1 1 H24 bmse000963 5 13 1 1.343 1 1 1 1 H25 bmse000963 5 13 2 24.459 1 1 1 1 C6 bmse000963 5 14 1 1.276 1 1 1 1 H24 bmse000963 5 14 1 1.276 1 1 1 1 H25 bmse000963 5 14 2 24.443 1 1 1 1 C6 bmse000963 5 15 1 1.293 1 1 1 1 H18 bmse000963 5 15 1 1.293 1 1 1 1 H19 bmse000963 5 15 1 1.293 1 1 1 1 H17 bmse000963 5 15 2 23.236 1 1 1 1 C3 bmse000963 5 16 1 1.662 1 1 1 1 H14 bmse000963 5 16 1 1.662 1 1 1 1 H16 bmse000963 5 16 1 1.662 1 1 1 1 H15 bmse000963 5 16 2 21.167 1 1 1 1 C2 bmse000963 5 17 1 1.642 1 1 1 1 H14 bmse000963 5 17 1 1.642 1 1 1 1 H16 bmse000963 5 17 1 1.642 1 1 1 1 H15 bmse000963 5 17 2 20.395 1 1 1 1 C2 bmse000963 5 stop_ save_